PC-Compounds ::= {
{
id {
id cid 71267803
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
12,
15,
13,
35,
14,
36,
16,
41,
23,
51,
24,
52,
12,
17,
19,
20,
21,
22,
18,
19,
17,
25,
20,
25,
13,
28,
14,
29,
15,
30,
16,
31,
32,
33,
18,
20,
34,
23,
37,
38,
24,
39,
40,
26,
42,
27,
43,
44,
45,
46,
47,
48,
49,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 1,
top 7,
bottom 13,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 14,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 3,
top 15,
bottom 13,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 14,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 5,
top 21,
bottom 26,
below 42,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 22,
bottom 27,
below 43,
parity any,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
conformers {
{
x {
{ 82095, 10, -4 },
{ 56715, 10, -4 },
{ 69534, 10, -4 },
{ 99341, 10, -4 },
{ 25369, 10, -4 },
{ 68671, 10, -4 },
{ 69473, 10, -4 },
{ 5135, 10, -3 },
{ 69473, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 72579, 10, -4 },
{ 66715, 10, -4 },
{ 72607, 10, -4 },
{ 82112, 10, -4 },
{ 90213, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 75309, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 66454, 10, -4 },
{ 6391, 10, -3 },
{ 66485, 10, -4 },
{ 87632, 10, -4 },
{ 93689, 10, -4 },
{ 8576, 10, -3 },
{ 81509, 10, -4 },
{ 53625, 10, -4 },
{ 7369, 10, -3 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 104363, 10, -4 },
{ 3403, 10, -3 },
{ 6538, 10, -3 },
{ 3732, 10, -3 },
{ 4023, 10, -3 },
{ 3403, 10, -3 },
{ 2783, 10, -3 },
{ 4825, 10, -3 },
{ 45981, 10, -4 },
{ 5445, 10, -3 },
{ 2, 10, 0 },
{ 68671, 10, -4 }
},
y {
{ 19802, 10, -4 },
{ 24846, 10, -4 },
{ 42424, 10, -4 },
{ 31582, 10, -4 },
{ -25824, 10, -4 },
{ -40824, 10, -4 },
{ 7223, 10, -4 },
{ -20824, 10, -4 },
{ -8872, 10, -4 },
{ 9175, 10, -4 },
{ -5825, 10, -4 },
{ 16728, 10, -4 },
{ 24828, 10, -4 },
{ 32908, 10, -4 },
{ 29802, 10, -4 },
{ 35666, 10, -4 },
{ 4175, 10, -4 },
{ -5825, 10, -4 },
{ -825, 10, -4 },
{ -10824, 10, -4 },
{ -25824, 10, -4 },
{ -25824, 10, -4 },
{ -20824, 10, -4 },
{ -35824, 10, -4 },
{ 4175, 10, -4 },
{ -10824, 10, -4 },
{ -40824, 10, -4 },
{ 15769, 10, -4 },
{ 30357, 10, -4 },
{ 33889, 10, -4 },
{ 26977, 10, -4 },
{ 408, 10, -2 },
{ 3998, 10, -3 },
{ -825, 10, -4 },
{ 3022, 10, -3 },
{ 47024, 10, -4 },
{ -30574, 10, -4 },
{ -30574, 10, -4 },
{ -26901, 10, -4 },
{ -19998, 10, -4 },
{ 35218, 10, -4 },
{ -27024, 10, -4 },
{ -32724, 10, -4 },
{ 7275, 10, -4 },
{ -10824, 10, -4 },
{ -4625, 10, -4 },
{ -10824, 10, -4 },
{ -35455, 10, -4 },
{ -43924, 10, -4 },
{ -46194, 10, -4 },
{ -22724, 10, -4 },
{ -47024, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wavy,
wedge-up,
wedge-up,
aromatic,
aromatic,
wavy,
wavy
},
aid1 {
7,
7,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
17,
18,
23,
24
},
aid2 {
17,
19,
18,
19,
17,
25,
20,
25,
7,
2,
3,
16,
18,
20,
5,
6
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 48, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07BB8000000000000000000000000000001624000002C00
0000000000005801F800001E0000080000081CE1970607F0BF0C1600A0010661640080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(
hydroxymethyl)tetrahydrofuran-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R,5R)-2-[6-[bis(2-hydroxypropyl)amino]-9-purinyl]-5-(
hydroxymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R,5R)-2-[6-[bis(2-hydroxypropyl)
amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-(
hydroxymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R,5R)-2-[6-[bis(2-oxidanylpropyl)amino]purin-9-yl]-5-
(hydroxymethyl)oxolane-3,4-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R,4R,5R)-2-[6-[bis(2-hydroxypropyl)amino]purin-9-yl]-5-m
ethylol-tetrahydrofuran-3,4-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H25N5O6/c1-8(23)3-20(4-9(2)24)14-11-15(18-6-17
-14)21(7-19-11)16-13(26)12(25)10(5-22)27-16/h6-10,12-13,16,22-26H,3-5H2,1-2H3/
t8?,9?,10-,12+,13?,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JPDSVXMTESDQEK-NNCWWPNCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -7, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.18048353"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H25N5O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.40"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN(CC(C)O)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN(CC(C)O)C1=NC=NC2=C1N=CN2[C@H]3C([C@H]([C@H](O3)CO)O)
O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 157, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "383.18048353"
}
},
count {
heavy-atom 27,
atom-chiral 6,
atom-chiral-def 3,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}